[
  {
    "molid": "mol16713",
    "smiles": "Oc1cc(C2CCNCC2)on1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cc(C2CC[NH2+]CC2)on1",
        "std_free_energy": -9.39465045928955,
        "relative_population": 0.999752211556359
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc(C2CC[NH2+]CC2)on1",
        "std_free_energy": -5.881042003631592,
        "relative_population": 0.983846810909161
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc(C2CCNCC2)on1",
        "std_free_energy": -1.345789909362793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]